6-[3-(3,5-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-9H-purine

• ChemBase编号: 752857
• 分子式: C17H13F2N7
• 平均质量: 353.3288264
• 单一同位素质量: 353.12004989
• SMILES: c12c(n[nH]c2CCN(c2c3c([nH]cn3)ncn2)C1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1n[nH]c2c1CN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H13F2N7/c18-10-3-9(4-11(19)5-10)14-12-6-26(2-1-13(12)24-25-14)17-15-16(21-7-20-15)22-8-23-17/h3-5,7-8H,1-2,6H2,(H,24,25)(H,20,21,22,23)
• InChIKey: AVSSLBBETPZZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3,5-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-9H-purine
• IUPAC传统名: 6-[3-(3,5-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-9H-purine
• 别名: 6-[3-(3,5-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.836126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3791912
• LogD (pH = 7.4): 2.4796598
• Log P: 2.484282
• 摩尔折射率: 93.122 cm^3
• 极化性: 34.757515 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.43
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 2